N-[4-tert-butyl-2-(trichloroacetamido)phenyl]-2,2,2-trichloroacetamide

• ChemBase ID: 84327
• Molecular Formular: C14H14Cl6N2O2
• Molecular Mass: 454.99116
• Monoisotopic Mass: 451.91864378
• SMILES: N(c1cc(ccc1NC(=O)C(Cl)(Cl)Cl)C(C)(C)C)C(=O)C(Cl)(Cl)Cl
• Canonical SMILES: O=C(C(Cl)(Cl)Cl)Nc1ccc(cc1NC(=O)C(Cl)(Cl)Cl)C(C)(C)C
• InChI: InChI=1S/C14H14Cl6N2O2/c1-12(2,3)7-4-5-8(21-10(23)13(15,16)17)9(6-7)22-11(24)14(18,19)20/h4-6H,1-3H3,(H,21,23)(H,22,24)
• InChIKey: LBESYFJBYXXDJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-tert-butyl-2-(trichloroacetamido)phenyl]-2,2,2-trichloroacetamide
• IUPAC Traditional name: N-[4-tert-butyl-2-(trichloroacetamido)phenyl]-2,2,2-trichloroacetamide
• Synonyms: N-{4-(tert-butyl)-2-[(2,2,2-trichloroacetyl)amino]phenyl}-2,2,2-trichloroacetamide

Database IDs

• MDL Number: MFCD02089925
• PubChem SID: 162071443
• PubChem CID: 2781892

CALCULATED PROPERTIES

• Acid pKa: 11.055797
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.4984984
• LogD (pH = 7.4): 5.4984083
• Log P: 5.4985
• Molar Refractivity: 105.4791 cm^3
• Polarizability: 38.794838 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false